N,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide

C13H21N5O — CID 118740010

IUPACN,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide
SMILESCN1CCN(c2ncccn2)CC(C(=O)N(C)C)C1
InChIInChI=1S/C13H21N5O/c1-16(2)12(19)11-9-17(3)7-8-18(10-11)13-14-5-4-6-15-13/h4-6,11H,7-10H2,1-3H3
InChIKeyPNRYDKWCDGMRJM-UHFFFAOYSA-N
MW263.34 g/mol
LogP-0.07
Rot. Bonds2

About N,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide

N,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide (PubChem CID 118740010) has the molecular formula C13H21N5O and a molecular weight of 263.34 g/mol. Its IUPAC name is N,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide.

Molecular Properties

Compound NameN,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide
PubChem CID118740010
Molecular FormulaC13H21N5O
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC NameN,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide
SMILESCN1CCN(c2ncccn2)CC(C(=O)N(C)C)C1
InChIInChI=1S/C13H21N5O/c1-16(2)12(19)11-9-17(3)7-8-18(10-11)13-14-5-4-6-15-13/h4-6,11H,7-10H2,1-3H3
InChIKeyPNRYDKWCDGMRJM-UHFFFAOYSA-N
XLogP-0.07
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide?
The IUPAC name of N,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide (CID 118740010) is N,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide.
What is the SMILES notation for N,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide?
The canonical SMILES for N,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide is CN1CCN(c2ncccn2)CC(C(=O)N(C)C)C1.
What is the InChIKey of N,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide?
The InChIKey is PNRYDKWCDGMRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O/c1-16(2)12(19)11-9-17(3)7-8-18(10-11)13-14-5-4-6-15-13/h4-6,11H,7-10H2,1-3H3.
What are the key properties of N,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide?
N,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide has a molecular weight of 263.34 g/mol, XLogP of -0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-trimethyl-4-pyrimidin-2-yl-1,4-diazepane-6-carboxamide is sourced from PubChem (CID 118740010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).